AOMix-CDA Revision 2.13 (Copyright:S.I.Gorelsky,2003-2007) This software is provided under written license and may be used, copied, transmitted or stored only in accord with that license. ************************************************************************ Use of the AOMix-CDA program should be acknowledged in publications as: 1. S.I.Gorelsky, AOMix-CDA program, http://www.sg-chem.net/ 2. S.I.Gorelsky, S.Ghosh, E.I.Solomon, J.Am.Chem.Soc. 2006, 128, 278-290 ************************************************************************ Created Sun May 20 16:11:46 2007 from MPA Gaussian 98/03 Input files from AOMix, revision 6.33 %chk=BH3CO Molecule: CH3BO Details:#P HF/6-31G(D) TEST POP=FULL IOP(3/33=1) NOSYMM Molecule Fr.1 Fr.2 # of basis functions: 51 21 30 # of alpha electrons: 11 4 7 # of beta electrons: 11 4 7 charge: 0 0 0 Employed spin model : R R R Alpha<->Beta FO swap: No No No MO-FO interaction diagram settings: 5.00 %, shifts: 0.00 0.00 eV. --- ALPHA-SPIN ORBITALS --- Mol. Orbital Compositions in terms of dominant FO contributions FO Overlap integrals S(ab) and overlap populations, OP=2c(ai)*c(bi)*S(ab) ========================================================================= LUMO+39[#51, 129.882 eV]= Fr 2: 68.1%L+22 24.3%L+21 4.7%L+5 LUMO+38[#50, 119.974 eV]= Fr 1: 8.8%L+16 Fr 2: 62.5%L+21 S(0.00 ) OP(0.00 ) 21.2%L+22 S(0.06 ) OP(-0.02 ) 5.5%L+17 S(-0.09 ) OP(-0.02 ) LUMO+37[#49, 106.023 eV]= Fr 1: 86.2%L+16 Fr 2: 6.5%L+21 S(0.00 ) OP(0.00 ) 5.7%L+22 S(0.06 ) OP(0.02 ) 1.3%L+17 S(-0.09 ) OP(-0.03 ) LUMO+36[#48, 92.943 eV]= Fr 1: 1.7%L+13 Fr 2: 87.1%L+20 S(-0.10 ) OP(-0.06 ) 9.0%L+17 S(0.20 ) OP(-0.04 ) LUMO+35[#47, 86.417 eV]= Fr 1: 3.7%L+13 3.1%L+16 1.4%L+6 Fr 2: 72.7%L+17 S(0.20 -0.09 0.12 ) OP(-0.14 0.02 -0.07 ) 11.6%L+20 S(-0.10 0.03 -0.05 ) OP(0.02 0.00 0.01 ) 4.2%L+21 S(-0.03 0.00 0.01 ) OP(0.00 0.00 0.00 ) 1.6%L+5 S(-0.24 0.03 -0.04 ) OP(0.13 -0.01 0.02 ) LUMO+34[#46, 81.048 eV]= Fr 1: 1.2%L+12 Fr 2: 72.8%L+18 S(0.04 ) OP(-0.01 ) 24.3%L+19 S(-0.11 ) OP(-0.02 ) LUMO+33[#45, 81.048 eV]= Fr 1: 1.2%L+11 Fr 2: 72.8%L+19 S(-0.04 ) OP(-0.01 ) 24.3%L+18 S(-0.11 ) OP(-0.02 ) LUMO+32[#44, 61.171 eV]= Fr 1: 20.1%L+15 Fr 2: 75.3%L+15 S(-0.03 ) OP(-0.02 ) 4.1%L+16 S(0.01 ) OP(0.00 ) LUMO+31[#43, 61.171 eV]= Fr 1: 20.1%L+14 Fr 2: 75.3%L+16 S(-0.03 ) OP(-0.02 ) 4.1%L+15 S(-0.01 ) OP(0.00 ) LUMO+30[#42, 57.758 eV]= Fr 1: 74.0%L+13 2.5%L+7 Fr 2: 12.4%L+10 S(-0.11 -0.13 ) OP(-0.10 -0.04 ) 3.5%L+5 S(-0.24 0.08 ) OP(-0.14 0.02 ) 3.0%L+17 S(0.20 -0.13 ) OP(0.04 -0.01 ) LUMO+29[#41, 56.887 eV]= Fr 1: 76.5%L+15 Fr 2: 18.2%L+15 S(-0.03 ) OP(0.02 ) 1.6%L+16 S(0.01 ) OP(0.00 ) 1.6%L+12 S(0.03 ) OP(-0.01 ) 1.3%L+13 S(0.03 ) OP(-0.01 ) LUMO+28[#40, 56.887 eV]= Fr 1: 76.5%L+14 Fr 2: 18.2%L+16 S(-0.03 ) OP(0.02 ) 1.6%L+15 S(-0.01 ) OP(0.00 ) 1.6%L+11 S(0.03 ) OP(-0.01 ) 1.3%L+14 S(0.03 ) OP(-0.01 ) LUMO+27[#39, 54.122 eV]= Fr 1: 17.8%L+12 9.6%L+11 Fr 2: 62.5%L+14 S(-0.12 -0.04 ) OP(-0.10 -0.03 ) 5.4%L+13 S(0.04 -0.12 ) OP(0.01 -0.02 ) 1.0%L+19 S(-0.11 -0.04 ) OP(0.01 0.00 ) LUMO+26[#38, 54.122 eV]= Fr 1: 17.8%L+11 9.6%L+12 Fr 2: 62.5%L+13 S(-0.12 0.04 ) OP(-0.10 -0.03 ) 5.4%L+14 S(-0.04 -0.12 ) OP(0.01 -0.02 ) 1.0%L+18 S(-0.11 0.04 ) OP(0.01 0.00 ) LUMO+25[#37, 48.191 eV]= Fr 1: 11.1%L+13 -5.2%L+0 -1.9%L+7 Fr 2: 68.1%L+10 S(-0.11 0.09 -0.13 ) OP(0.06 0.25 0.08 ) 11.5%L+5 S(-0.24 -0.24 0.08 ) OP(0.17 -0.78 -0.06 ) 5.4%L+17 S(0.20 -0.07 -0.13 ) OP(0.02 0.03 -0.01 ) 4.3%H-0 S(0.17 -0.62 0.28 ) OP(-0.19 -3.08 -0.31 ) 3.9%L+7 S(0.18 -0.03 -0.11 ) OP(-0.02 -0.02 0.02 ) LUMO+24[#36, 45.533 eV]= Fr 1: 1.8%L+15 Fr 2: 65.0%L+12 S(0.03 ) OP(0.00 ) 32.5%L+11 S(0.01 ) OP(0.00 ) LUMO+23[#35, 45.533 eV]= Fr 1: 1.8%L+14 Fr 2: 65.0%L+11 S(0.03 ) OP(0.00 ) 32.5%L+12 S(-0.01 ) OP(0.00 ) LUMO+22[#34, 40.689 eV]= Fr 1: 55.0%L+11 9.7%L+12 2.3%L+9 Fr 2: 27.5%L+13 S(-0.12 0.04 -0.05 ) OP(0.09 0.01 -0.01 ) 2.5%L+8 S(0.05 -0.02 0.03 ) OP(-0.01 0.00 0.00 ) LUMO+21[#33, 40.689 eV]= Fr 1: 55.0%L+12 9.7%L+11 2.3%L+8 Fr 2: 27.5%L+14 S(-0.12 -0.04 0.05 ) OP(0.09 0.01 -0.01 ) 2.5%L+9 S(0.05 0.02 -0.03 ) OP(-0.01 0.00 0.00 ) LUMO+20[#32, 38.796 eV]= Fr 1: 14.5%L+10 -11.4%L+0 8.1%L+6 Fr 2: 62.0%L+5 S(-0.05 -0.24 -0.04 ) OP(-0.11 -2.93 0.07 ) 13.1%L+7 S(-0.08 -0.03 0.12 ) OP(-0.03 -0.07 -0.03 ) 11.6%L+10 S(0.01 0.09 -0.02 ) OP(0.00 -0.15 0.00 ) -6.2%L+2 S(-0.13 -0.02 0.21 ) OP(-0.14 -0.13 -0.17 ) 3.9%H-0 S(-0.03 -0.62 0.06 ) OP(-0.08 -10.70 -0.16 ) LUMO+19[#31, 33.791 eV]= Fr 1: 56.6%L+10 14.9%L+7 -13.6%L+0 -3.0%H-2 Fr 2: 38.2%L+5 S(-0.05 0.08 -0.24 0.43 ) OP(0.10 -0.23 -1.10 -1.66 ) 6.6%L+7 S(-0.08 -0.11 -0.03 -0.04 ) OP(-0.04 -0.08 0.04 -0.04 ) -2.3%H-0 S(-0.03 0.28 -0.62 0.35 ) OP(0.07 -1.05 -3.95 -1.85 ) 1.0%L+22 S(0.04 0.03 0.06 0.08 ) OP(0.00 0.01 -0.02 0.02 ) LUMO+18[#30, 32.610 eV]= Fr 1: 18.2%L+9 1.8%L+11 Fr 2: 73.9%L+8 S(0.03 0.05 ) OP(-0.02 0.01 ) 5.5%L+9 S(0.01 0.02 ) OP(0.00 0.00 ) LUMO+17[#29, 32.610 eV]= Fr 1: 18.2%L+8 1.8%L+12 Fr 2: 73.9%L+9 S(-0.03 0.05 ) OP(-0.02 0.01 ) 5.5%L+8 S(0.01 -0.02 ) OP(0.00 0.00 ) LUMO+16[#28, 31.186 eV]= Fr 1: 78.0%L+9 2.4%L+11 Fr 2: 15.0%L+8 S(0.03 0.05 ) OP(0.02 0.00 ) 1.9%L+13 S(-0.05 -0.12 ) OP(0.01 0.00 ) 1.7%L+9 S(0.01 0.02 ) OP(0.00 0.00 ) LUMO+15[#27, 31.186 eV]= Fr 1: 78.0%L+8 2.4%L+12 Fr 2: 15.0%L+9 S(-0.03 0.05 ) OP(0.02 0.00 ) 1.9%L+14 S(0.05 -0.12 ) OP(0.01 0.00 ) 1.7%L+8 S(0.01 -0.02 ) OP(0.00 0.00 ) LUMO+14[#26, 29.773 eV]= Fr 1: 31.9%L+7 27.4%L+10 -9.9%L+0 Fr 2: 34.5%L+7 S(-0.11 -0.08 -0.03 ) OP(-0.14 0.05 0.05 ) 9.1%L+6 S(0.07 0.02 -0.02 ) OP(-0.04 0.01 -0.01 ) 7.0%L+5 S(0.08 -0.05 -0.24 ) OP(-0.14 -0.04 -0.44 ) 2.9%L+10 S(-0.13 0.01 0.09 ) OP(0.04 0.00 0.03 ) -2.5%H-0 S(0.28 -0.03 -0.62 ) OP(-0.71 -0.03 -1.74 ) LUMO+13[#25, 26.155 eV]= Fr 1: -2.3%L+0 1.4%L+10 1.2%L+13 Fr 2: 76.0%L+6 S(-0.02 0.02 -0.02 ) OP(0.01 0.00 0.00 ) 14.7%L+7 S(-0.03 -0.08 0.18 ) OP(0.01 0.01 0.01 ) 8.3%L+5 S(-0.24 -0.05 -0.24 ) OP(-0.08 -0.01 0.02 ) LUMO+12[#24, 23.691 eV]= Fr 1: 47.7%L+7 3.6%L+6 2.8%L+13 2.7%L+0 Fr 2: 13.4%L+6 S(0.07 -0.05 -0.02 -0.02 ) OP(0.04 -0.01 0.00 0.00 ) 11.9%L+5 S(0.08 -0.04 -0.24 -0.24 ) OP(0.04 0.00 0.02 0.04 ) 8.2%L+2 S(-0.33 0.21 -0.01 -0.02 ) OP(-0.25 0.03 0.00 0.01 ) 7.2%L+7 S(-0.11 0.12 0.18 -0.03 ) OP(0.04 -0.01 0.01 0.00 ) LUMO+11[#23, 19.928 eV]= Fr 1: 62.9%L+6 3.4%L+0 1.2%L+3 1.1%H-2 Fr 2: 16.4%L+7 S(0.12 -0.03 0.04 -0.04 ) OP(0.07 0.01 0.01 -0.01 ) 6.7%H-0 S(0.06 -0.62 0.11 0.35 ) OP(-0.07 -0.43 -0.03 -0.25 ) 6.2%L+2 S(0.21 -0.02 0.08 0.42 ) OP(-0.21 -0.01 -0.02 -0.26 ) LUMO+10[#22, 19.784 eV]= Fr 1: 4.7%L+5 3.0%L+4 -1.7%L+1 Fr 2: 62.1%L+4 S(-0.06 0.20 -0.07 ) OP(-0.04 -0.11 -0.02 ) 31.6%L+3 S(0.20 0.06 0.20 ) OP(-0.09 0.02 -0.04 ) LUMO+9[#21, 19.784 eV]= Fr 1: 4.7%L+4 3.0%L+5 -1.7%L+2 Fr 2: 62.1%L+3 S(0.06 0.20 0.07 ) OP(-0.04 -0.11 -0.02 ) 31.6%L+4 S(0.20 -0.06 0.20 ) OP(-0.09 0.02 -0.04 ) LUMO+8[#20, 16.370 eV]= Fr 1: 93.4%L+5 Fr 2: 6.8%L+3 S(0.20 ) OP(0.07 ) -1.4%L+1 S(0.24 ) OP(-0.09 ) LUMO+7[#19, 16.369 eV]= Fr 1: 93.4%L+4 Fr 2: 6.8%L+4 S(0.20 ) OP(0.07 ) -1.4%L+0 S(0.24 ) OP(-0.09 ) LUMO+6[#18, 10.707 eV]= Fr 1: 63.4%L+3 29.6%L+0 13.9%L+6 4.3%H-2 -3.3%L+7 Fr 2: -23.5%L+5 S(-0.08 -0.24 -0.04 0.43 0.08 ) OP(0.10 -0.61 -0.02 -0.87 -0.06 ) 13.5%L+2 S(0.08 -0.02 0.21 0.42 -0.33 ) OP(-0.11 -0.06 0.09 -0.82 0.25 ) 1.4%H-0 S(0.11 -0.62 0.06 0.35 0.28 ) OP(-0.38 -4.07 0.07 -1.79 -0.56 ) LUMO+5[#17, 9.421 eV]= Fr 1: 89.3%L+2 3.9%L+1 Fr 2: 8.7%L+0 S(0.31 -0.11 ) OP(-0.38 -0.03 ) -2.1%L+4 S(0.20 -0.07 ) OP(-0.06 0.00 ) LUMO+4[#16, 9.421 eV]= Fr 1: 89.3%L+1 3.9%L+2 Fr 2: 8.7%L+1 S(0.31 0.11 ) OP(-0.38 -0.03 ) -2.1%L+3 S(0.20 0.07 ) OP(-0.06 0.00 ) LUMO+3[#15, 8.215 eV]= Fr 1: 24.9%L+0 9.7%L+7 Fr 2: 55.3%L+2 S(-0.02 -0.33 ) OP(0.03 0.07 ) 10.1%H-0 S(-0.62 0.28 ) OP(-0.58 0.05 ) LUMO+2[#14, 7.542 eV]= Fr 1: 61.6%L+0 34.5%L+3 5.5%L+6 3.3%H-2 Fr 2: -24.8%L+5 S(-0.24 -0.08 -0.04 0.43 ) OP(-0.39 -0.04 -0.01 -0.49 ) 21.7%L+2 S(-0.02 0.08 0.21 0.42 ) OP(-0.05 0.05 0.05 -0.63 ) -2.6%H-0 S(-0.62 0.11 0.06 0.35 ) OP(-3.01 0.16 0.03 -1.16 ) LUMO+1[#13, 3.160 eV]= Fr 1: 7.3%L+2 3.1%H-1 1.7%L+1 Fr 2: 43.9%L+0 S(0.31 0.24 -0.11 ) OP(0.07 -0.10 -0.01 ) 42.7%L+1 S(0.11 0.08 0.31 ) OP(0.02 -0.03 0.03 ) LUMO+0[#12, 3.160 eV]= Fr 1: 7.3%L+1 3.1%H-0 1.7%L+2 Fr 2: 43.9%L+1 S(0.31 0.24 0.11 ) OP(0.07 -0.10 -0.01 ) 42.7%L+0 S(-0.11 -0.08 0.31 ) OP(0.02 -0.03 0.03 ) HOMO-0[#11, -12.718 eV]= Fr 1: 94.9%H-0 Fr 2: 3.5%L+1 S(0.24 ) OP(0.05 ) 1.3%H-1 S(0.06 ) OP(-0.02 ) HOMO-1[#10, -12.718 eV]= Fr 1: 94.9%H-1 Fr 2: 3.5%L+0 S(0.24 ) OP(0.05 ) 1.3%H-2 S(0.06 ) OP(-0.02 ) HOMO-2[#9, -15.103 eV]= Fr 1: 57.3%H-2 14.5%L+0 Fr 2: 25.9%H-0 S(0.35 -0.62 ) OP(-0.36 0.18 ) 1.1%L+5 S(0.43 -0.24 ) OP(0.02 0.00 ) HOMO-3[#8, -19.104 eV]= Fr 2: 93.8%H-2 4.7%H-1 HOMO-4[#7, -19.104 eV]= Fr 2: 93.8%H-1 4.7%H-2 HOMO-5[#6, -21.637 eV]= Fr 1: 25.7%H-2 2.4%L+0 Fr 2: 36.1%H-0 S(0.35 -0.62 ) OP(0.16 0.06 ) 35.9%H-3 S(0.09 -0.21 ) OP(-0.05 -0.02 ) HOMO-6[#5, -24.020 eV]= Fr 1: 14.9%H-2 3.3%L+0 Fr 2: 64.4%H-3 S(0.09 -0.21 ) OP(0.04 0.02 ) 17.6%H-0 S(0.35 -0.62 ) OP(0.07 0.03 ) HOMO-7[#4, -43.287 eV]= Fr 2: 100.7%H-4 VShift= -1.56 eV HOMO-8[#3, -205.70 eV]= Fr 1: 100.0%H-3 VShift= 1.55 eV HOMO-9[#2, -311.30 eV]= Fr 2: 99.9%H-5 VShift= -2.38 eV HOMO-10[#1, -564.16 eV]= Fr 2: 100.0%H-6 VShift= -1.57 eV ******************** LONG LCFO-MO OUTPUT ******************** MO compositions in terms of fragment molecular orbitals (FOs) For omitted FOs, contributions are less than 0.1%. OC is the FO occupancy.The signs (+,-) after FO contributions indicate the signs of the corresponding LCFO-MO coefficients. *************************************************************** MO: 1 2 3 4 5 6 7 8 HO-10 HOMO-9 HOMO-8 HOMO-7 HOMO-6 HOMO-5 HOMO-4 HOMO-3 E(eV): -564.2 -311.3 -205.7 -43.29 -24.02 -21.64 -19.10 -19.10 =========================== Fragment 1 ===================== Total: 0.00 0.07 100.02 -0.73 17.99 28.70 1.33 1.33 SumOFO: 0.00 0.01 100.02 -0.11 14.87 25.72 1.35 1.35 SumUFO: 0.00 0.06 0.00 -0.62 3.13 2.98 -0.01 -0.01 FO# OC ------------------------------------------------------- 1 1: 0.00 0.00 100.02+ 0.00 0.00 0.00 0.00 0.00 2 1: 0.00 0.01 0.00 -0.11- 14.86+ 25.72- 0.00 0.00 3 1: 0.00 0.00 0.00 0.00 0.00 0.00 0.36+ 0.99+ 4 1: 0.00 0.00 0.00 0.00 0.00 0.00 0.99+ 0.36- 5 0: 0.00 0.04 0.00 -0.38+ 3.27- 2.39+ 0.00 0.00 8 0: 0.00 0.00 0.00 0.00 0.13+ 0.08 0.00 0.00 11 0: 0.00 0.00 0.00 -0.03 0.26+ 0.38- 0.00 0.00 12 0: 0.00 0.02 0.00 -0.22- -0.72- 0.00 0.00 0.00 18 0: 0.00 0.00 0.00 0.00 0.19+ 0.11- 0.00 0.00 =========================== Fragment 2 ===================== Total:100.00 99.93 -0.02 100.73 82.01 71.30 98.67 98.67 SumOFO:100.00 99.93 0.01 100.73 81.97 71.93 98.55 98.55 SumUFO: 0.00 0.00 -0.02 0.00 0.04 -0.63 0.12 0.12 FO# OC ------------------------------------------------------- 1 1:100.00+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1: 0.00 99.93+ 0.00 0.00 0.00 0.00 0.00 0.00 3 1: 0.00 0.00 0.00 100.68+ 0.03 0.00 0.00 0.00 4 1: 0.00 0.00 0.00 0.02 64.38+ 35.88+ 0.00 0.00 5 1: 0.00 0.00 0.00 0.00 0.00 0.00 4.71+ 93.84+ 6 1: 0.00 0.00 0.00 0.00 0.00 0.00 93.84+ 4.71- 7 1: 0.00 0.00 0.01 0.02 17.55+ 36.06- 0.00 0.00 8 0: 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.11+ 9 0: 0.00 0.00 0.00 0.00 0.00 0.00 0.11+ 0.01 10 0: 0.00 0.00 -0.02 0.00 0.27+ 0.22- 0.00 0.00 13 0: 0.00 0.00 0.00 0.00 -0.28- -0.85+ 0.00 0.00 MO: 9 10 11 12 13 14 15 16 HOMO-2 HOMO-1 HOMO LUMO LUMO+1 LUMO+2 LUMO+3 LUMO+4 E(eV): -15.10 -12.72 -12.72 3.160 3.160 7.542 8.215 9.421 =========================== Fragment 1 ===================== Total: 72.77 95.01 95.01 12.53 12.53 105.76 33.87 93.15 SumOFO: 57.29 94.97 94.96 3.81 3.81 3.35 0.04 0.48 SumUFO: 15.48 0.05 0.05 8.72 8.72 102.41 33.83 92.67 FO# OC ------------------------------------------------------- 2 1: 57.29- 0.00 0.00 0.00 0.00 3.34- 0.05 0.00 3 1: 0.00 94.94+ 0.03 0.74+ 3.07- 0.00 0.00 0.02 4 1: 0.00 0.03 94.94+ 3.07- 0.74- 0.00 0.00 0.46+ 5 0: 14.54- 0.00 0.00 0.00 0.00 61.62+ 24.93+ 0.00 6 0: 0.00 0.00 0.00 7.34+ 1.68+ 0.00 0.00 89.30+ 7 0: 0.00 0.00 0.00 1.68- 7.34+ 0.00 0.00 3.88+ 8 0: 0.55+ 0.00 0.00 0.00 0.00 34.53+ 0.00 0.00 9 0: 0.00 0.03 0.00 -0.21+ -0.71- 0.00 0.00 -0.02 10 0: 0.00 0.00 0.03 -0.71- -0.22- 0.00 0.00 -0.68+ 11 0: 0.85+ 0.00 0.00 0.00 0.00 5.54+ -0.55+ 0.00 12 0: -0.71- 0.00 0.00 0.00 0.00 0.68- 9.73+ 0.00 15 0: 0.04 0.00 0.00 0.00 0.00 -0.22+ -0.23- 0.00 16 0: 0.00 0.02 0.00 0.11+ 0.50- 0.00 0.00 0.01 17 0: 0.00 0.00 0.02 0.50- 0.11- 0.00 0.00 0.17+ 18 0: 0.22+ 0.00 0.00 0.00 0.00 0.28+ -0.07 0.00 =========================== Fragment 2 ===================== Total: 27.23 4.99 4.99 87.47 87.47 -5.76 66.13 6.85 SumOFO: 25.86 1.47 1.47 0.03 0.03 -3.03 10.56 0.00 SumUFO: 1.37 3.52 3.52 87.44 87.44 -2.73 55.56 6.85 FO# OC ------------------------------------------------------- 3 1: -0.01 0.00 0.00 0.00 0.00 -0.19+ 0.04 0.00 4 1: -0.03 0.00 0.00 0.00 0.00 -0.29+ 0.37+ 0.00 5 1: 0.00 1.30- 0.16+ 0.01 0.01 0.00 0.00 0.00 6 1: 0.00 0.16- 1.30- 0.01 0.01 0.00 0.00 0.00 7 1: 25.90+ 0.00 0.00 0.00 0.00 -2.55+ 10.15+ 0.00 8 0: 0.00 3.52+ 0.43- 42.73- 43.90+ 0.00 0.00 0.14+ 9 0: 0.00 0.43+ 3.52+ 43.90+ 42.73+ 0.00 0.00 8.69- 10 0: 0.10 0.00 0.00 0.00 0.00 21.72+ 55.32- 0.00 11 0: 0.00 -0.05 -0.40- 0.36- 0.35- 0.00 0.00 -2.06- 12 0: 0.00 -0.40- -0.05 0.35+ 0.36- 0.00 0.00 -0.03 13 0: 1.08- 0.00 0.00 0.00 0.00 -24.78+ -0.57+ 0.00 15 0: 0.09 0.00 0.00 0.00 0.00 -0.07 0.74- 0.00 22 0: 0.00 0.01 0.05 0.01 0.01 0.00 0.00 0.11+ 30 0: 0.01 0.00 0.00 0.00 0.00 0.33- -0.04 0.00 MO: 17 18 19 20 21 22 23 24 LUMO+5 LUMO+6 LUMO+7 LUMO+8 LUMO+9 LU+10 LU+11 LU+12 E(eV): 9.421 10.71 16.37 16.37 19.78 19.78 19.93 23.69 =========================== Fragment 1 ===================== Total: 93.15 107.73 94.14 94.14 4.81 4.81 69.54 57.53 SumOFO: 0.48 4.31 -0.01 -0.01 -0.58 -0.57 1.06 -0.19 SumUFO: 92.67 103.42 94.15 94.15 5.39 5.39 68.47 57.72 FO# OC ------------------------------------------------------- 2 1: 0.00 4.32+ 0.00 0.00 0.00 0.00 1.07+ -0.19- 3 1: 0.46+ 0.00 -0.01 0.00 -0.38- -0.20- 0.00 0.00 4 1: 0.02 0.00 0.00 -0.01 -0.20- -0.38+ 0.00 0.00 5 0: 0.00 29.56- 0.00 0.00 0.00 0.00 3.44- 2.69- 6 0: 3.88- 0.00 0.00 0.48+ -0.88- -1.74+ 0.00 0.00 7 0: 89.30+ 0.00 0.48+ 0.00 -1.74- -0.88- 0.00 0.00 8 0: 0.00 63.35+ 0.00 0.00 0.00 0.00 1.17+ 0.83+ 9 0: -0.68+ 0.00 93.43+ 0.00 4.70- 3.02- 0.00 0.00 10 0: -0.02 0.00 0.00 93.43+ 3.02- 4.70+ 0.00 0.00 11 0: 0.00 13.85- 0.00 0.00 0.00 0.00 62.88+ 3.64+ 12 0: 0.00 -3.35+ 0.00 0.00 0.00 0.00 0.39- 47.67+ 15 0: 0.00 -0.28- 0.00 0.00 0.00 0.00 -0.03 0.06 16 0: 0.17+ 0.00 0.23+ 0.00 0.14- 0.06 0.00 0.00 17 0: 0.01 0.00 0.00 0.23+ 0.06 0.14+ 0.00 0.00 18 0: 0.00 0.28- 0.00 0.00 0.00 0.00 0.60- 2.81- =========================== Fragment 2 ===================== Total: 6.85 -7.73 5.86 5.86 95.19 95.19 30.46 42.47 SumOFO: 0.00 1.11 -0.13 -0.13 0.08 0.08 6.93 -1.32 SumUFO: 6.85 -8.83 5.99 5.99 95.11 95.11 23.53 43.79 FO# OC ------------------------------------------------------- 3 1: 0.00 -0.16- 0.00 0.00 0.00 0.00 0.00 0.03 4 1: 0.00 -0.11- 0.00 0.00 0.00 0.00 0.24- -0.14- 5 1: 0.00 0.00 -0.12- -0.01 0.03 0.05 0.00 0.00 6 1: 0.00 0.00 -0.01 -0.12- 0.05 0.03 0.00 0.00 7 1: 0.00 1.37- 0.00 0.00 0.00 0.00 6.69- -1.21- 8 0: 8.69- 0.00 -1.37- -0.11+ 0.25+ 0.50+ 0.00 0.00 9 0: 0.14- 0.00 -0.11- -1.37- 0.50+ 0.25- 0.00 0.00 10 0: 0.00 13.55- 0.00 0.00 0.00 0.00 6.24- 8.17+ 11 0: -0.03 0.00 0.55+ 6.84+ 62.12+ 31.61- 0.00 0.00 12 0: -2.06- 0.00 6.84+ 0.55- 31.61+ 62.11+ 0.00 0.00 13 0: 0.00 -23.46- 0.00 0.00 0.00 0.00 -0.17- 11.89+ 14 0: 0.00 0.01 0.00 0.00 0.00 0.00 0.46- 13.39+ 15 0: 0.00 1.13+ 0.00 0.00 0.00 0.00 16.42+ 7.20- 16 0: -0.10 0.00 -0.06 0.00 0.19+ 0.38+ 0.00 0.00 17 0: 0.00 0.00 0.00 -0.06 0.38+ 0.19- 0.00 0.00 18 0: 0.00 -0.22- 0.00 0.00 0.00 0.00 -0.12- 2.67- 21 0: 0.11+ 0.00 0.06 0.00 0.01 0.02 0.00 0.00 25 0: 0.00 -0.11- 0.00 0.00 0.00 0.00 0.69+ 0.34- 29 0: 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.12- 30 0: 0.00 0.21+ 0.00 0.00 0.00 0.00 0.02 0.00 MO: 25 26 27 28 29 30 31 32 LU+13 LU+14 LU+15 LU+16 LU+17 LU+18 LU+19 LU+20 E(eV): 26.16 29.77 31.19 31.19 32.61 32.61 33.79 38.80 =========================== Fragment 1 ===================== Total: -0.32 48.96 80.34 80.33 19.83 19.84 55.77 12.43 SumOFO: -0.66 -2.33 0.02 0.02 -0.03 -0.03 -2.94 -0.02 SumUFO: 0.34 51.29 80.32 80.31 19.86 19.87 58.71 12.45 FO# OC ------------------------------------------------------- 2 1: -0.66+ -2.34+ 0.00 0.00 0.00 0.00 -2.97+ -0.02 5 0: -2.34- -9.92- 0.00 0.00 0.00 0.00 -13.62--11.45- 6 0: 0.00 0.00 -0.07 0.00 -0.15+ 0.00 0.00 0.00 7 0: 0.00 0.00 0.00 -0.07 0.00 -0.15+ 0.00 0.00 8 0: -0.02 -0.19+ 0.00 0.00 0.00 0.00 -0.49+ -0.33+ 11 0: 0.22- 1.27- 0.00 0.00 0.00 0.00 0.37+ 8.06+ 12 0: -0.15+ 31.87+ 0.00 0.00 0.00 0.00 14.94+ -0.25+ 13 0: 0.00 0.00 78.04+ 0.01 18.17+ 0.05 0.00 0.00 14 0: 0.00 0.00 0.01 78.03+ 0.05 18.18- 0.00 0.00 15 0: 1.40- 27.43- 0.00 0.00 0.00 0.00 56.61+ 14.53- 16 0: 0.00 0.00 0.00 2.36+ 0.01 1.85+ 0.00 0.00 17 0: 0.00 0.00 2.36- 0.00 1.85+ 0.01 0.00 0.00 18 0: 1.23+ 0.64+ 0.00 0.00 0.00 0.00 0.66+ 1.87- 21 0: 0.01 0.19- 0.00 0.00 0.00 0.00 0.24- 0.02 =========================== Fragment 2 ===================== Total:100.32 51.04 19.66 19.67 80.17 80.16 44.24 87.57 SumOFO: 0.51 -2.98 -0.02 -0.02 0.00 0.00 -2.70 3.97 SumUFO: 99.82 54.02 19.68 19.69 80.17 80.16 46.93 83.60 FO# OC ------------------------------------------------------- 3 1: -0.03 -0.18- 0.00 0.00 0.00 0.00 -0.13- -0.05 4 1: -0.08 -0.31- 0.00 0.00 0.00 0.00 -0.32- 0.12- 7 1: 0.61- -2.50- 0.00 0.00 0.00 0.00 -2.26- 3.87- 8 0: 0.00 0.00 0.00 -0.02 0.01 0.14- 0.00 0.00 9 0: 0.00 0.00 -0.02 0.00 0.14- 0.01 0.00 0.00 10 0: 0.32- -0.17- 0.00 0.00 0.00 0.00 -0.42- -6.18- 11 0: 0.00 0.00 0.31+ 0.04 0.24- 0.02 0.00 0.00 12 0: 0.00 0.00 0.04 0.31- 0.02 0.24- 0.00 0.00 13 0: 8.30- 7.03- 0.00 0.00 0.00 0.00 38.19- 61.97- 14 0: 75.99+ 9.11- 0.00 0.00 0.00 0.00 0.81- 0.00 15 0: 14.72+ 34.54+ 0.00 0.00 0.00 0.00 6.63+ 13.11- 16 0: 0.00 0.00 1.73+ 15.03+ 5.46- 73.92+ 0.00 0.00 17 0: 0.00 0.00 15.03- 1.73+ 73.93+ 5.46+ 0.00 0.00 18 0: 0.39+ 2.89- 0.00 0.00 0.00 0.00 0.25+ 11.55+ 21 0: 0.00 0.00 0.22- 1.92- 0.03 0.35+ 0.00 0.00 22 0: 0.00 0.00 1.92+ 0.22- 0.35+ 0.03 0.00 0.00 25 0: 0.02 0.17- 0.00 0.00 0.00 0.00 0.38- 1.46+ 26 0: 0.00 0.00 0.04 0.32- 0.00 0.01 0.00 0.00 27 0: 0.00 0.00 0.32+ 0.04 0.01 0.00 0.00 0.00 29 0: 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.34+ 30 0: 0.04 0.45+ 0.00 0.00 0.00 0.00 1.04+ 1.40+ MO: 33 34 35 36 37 38 39 40 LU+21 LU+22 LU+23 LU+24 LU+25 LU+26 LU+27 LU+28 E(eV): 40.69 40.69 45.53 45.53 48.19 54.12 54.12 56.89 =========================== Fragment 1 ===================== Total: 67.92 67.92 2.11 2.11 3.97 29.05 29.05 76.59 SumOFO: -0.13 -0.13 0.00 0.00 -0.89 0.10 0.10 0.00 SumUFO: 68.05 68.05 2.11 2.11 4.86 28.95 28.95 76.59 FO# OC ------------------------------------------------------- 2 1: 0.00 0.00 0.00 0.00 -0.87- 0.00 0.00 0.00 3 1: -0.02 -0.11- 0.00 0.00 0.00 0.07 0.03 0.00 4 1: -0.11- -0.02 0.00 0.00 0.00 0.03 0.07 0.00 5 0: 0.00 0.00 0.00 0.00 -5.16+ 0.00 0.00 0.00 6 0: -0.15- -0.02 0.09 0.00 0.00 0.05 0.11+ 0.00 7 0: -0.02 -0.15- 0.00 0.09 0.00 0.11+ 0.05 0.00 9 0: 0.06 0.53- 0.00 0.00 0.00 0.00 0.00 0.00 10 0: 0.53- 0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 0: 0.00 0.00 0.00 0.00 0.97- 0.00 0.00 0.00 12 0: 0.00 0.00 0.00 0.00 -1.95- 0.00 0.00 0.00 13 0: 2.29+ 0.34- 0.03 0.00 0.00 0.22- 0.47+ 0.01 14 0: 0.34- 2.29- 0.00 0.03 0.00 0.47- 0.22- 0.00 15 0: 0.00 0.00 0.00 0.00 -0.25+ 0.00 0.00 0.00 16 0: 9.73+ 54.99+ 0.00 0.07 0.00 17.80- 9.62- 0.00 17 0: 54.99+ 9.73- 0.07 0.00 0.00 9.62+ 17.80- 0.02 18 0: 0.00 0.00 0.00 0.00 11.14- 0.00 0.00 0.00 19 0: 0.27- 0.01 1.81+ 0.10 0.00 0.12+ 0.56- 76.54+ 20 0: 0.01 0.27- 0.10 1.81+ 0.00 0.56- 0.12- 0.02 =========================== Fragment 2 ===================== Total: 32.08 32.08 97.89 97.89 96.03 70.95 70.95 23.41 SumOFO: 0.03 0.03 0.00 0.00 4.42 0.01 0.01 0.00 SumUFO: 32.06 32.06 97.89 97.89 91.62 70.94 70.94 23.41 FO# OC ------------------------------------------------------- 4 1: 0.00 0.00 0.00 0.00 0.16+ 0.00 0.00 0.00 7 1: 0.00 0.00 0.00 0.00 4.27+ 0.00 0.00 0.00 8 0: 0.00 0.88+ 0.00 0.00 0.00 0.19- 0.02 0.00 9 0: 0.88+ 0.00 0.00 0.00 0.00 0.02 0.19- -0.02 10 0: 0.00 0.00 0.00 0.00 1.18+ 0.00 0.00 0.00 11 0: -0.07 0.00 0.01 0.00 0.00 0.01 0.16- 0.01 12 0: 0.00 -0.07 0.00 0.01 0.00 0.16- 0.01 0.00 13 0: 0.00 0.00 0.00 0.00 11.52+ 0.00 0.00 0.00 14 0: 0.00 0.00 0.00 0.00 0.14- 0.00 0.00 0.00 15 0: 0.00 0.00 0.00 0.00 3.89+ 0.00 0.00 0.00 16 0: 0.01 2.54- 0.00 0.00 0.00 0.78+ 0.07 0.00 17 0: 2.54- 0.01 0.00 0.00 0.00 0.07 0.78+ 0.00 18 0: 0.00 0.00 0.00 0.00 68.08+ 0.00 0.00 0.00 19 0: 0.28+ 0.01 64.96+ 32.46+ 0.00 0.00 0.20+ 1.61- 20 0: 0.01 0.28+ 32.46- 64.96+ 0.00 0.20+ 0.00 0.24+ 21 0: 0.07 27.48- 0.04 0.26+ 0.00 62.52- 5.39- 0.02 22 0: 27.48- 0.07 0.26+ 0.04 0.00 5.39+ 62.52- 1.28- 23 0: 0.01 0.03 0.00 0.16- 0.00 0.27+ 0.19+ 1.62- 24 0: 0.03 0.01 0.16- 0.00 0.00 0.19- 0.27+ 18.20- 25 0: 0.00 0.00 0.00 0.00 5.44- 0.00 0.00 0.00 26 0: 0.00 0.81- 0.00 0.01 0.00 1.05+ 0.09 0.01 27 0: 0.81- 0.00 0.01 0.00 0.00 0.09 1.05+ 0.43+ 29 0: 0.00 0.00 0.00 0.00 1.05- 0.00 0.00 0.00 30 0: 0.00 0.00 0.00 0.00 0.32- 0.00 0.00 0.00 MO: 41 42 43 44 45 46 47 48 LU+29 LU+30 LU+31 LU+32 LU+33 LU+34 LU+35 LU+36 E(eV): 56.89 57.76 61.17 61.17 81.05 81.05 86.42 92.94 =========================== Fragment 1 ===================== Total: 76.59 77.49 20.41 20.41 2.78 2.78 8.66 2.96 SumOFO: 0.00 -0.03 0.01 0.01 0.00 0.00 0.48 0.08 SumUFO: 76.59 77.51 20.40 20.40 2.78 2.78 8.18 2.88 FO# OC ------------------------------------------------------- 2 1: 0.00 -0.03 0.00 0.00 0.00 0.00 0.49- 0.09 5 0: 0.00 0.87- 0.00 0.00 0.00 0.00 -0.01 -0.12- 8 0: 0.00 0.06 0.00 0.00 0.00 0.00 0.18- 0.01 11 0: 0.00 0.10 0.00 0.00 0.00 0.00 1.36- 0.43+ 12 0: 0.00 2.45+ 0.00 0.00 0.00 0.00 -0.75- -0.17+ 13 0: 0.00 0.00 0.00 0.00 0.12- 0.15+ 0.00 0.00 14 0: 0.01 0.00 0.00 0.00 0.15+ 0.12+ 0.00 0.00 15 0: 0.00 0.02 0.00 0.00 0.00 0.00 0.62+ 0.23- 16 0: 0.02 0.00 0.01 0.28+ 1.17+ 0.83+ 0.00 0.00 17 0: 0.00 0.00 0.28+ 0.01 0.83+ 1.17- 0.00 0.00 18 0: 0.00 74.00+ 0.00 0.00 0.00 0.00 3.71- 1.70+ 19 0: 0.02 0.00 20.07+ 0.04 0.28- 0.17+ 0.00 0.00 20 0: 76.54+ 0.00 0.04 20.07+ 0.17- 0.28- 0.00 0.00 21 0: 0.00 0.01 0.00 0.00 0.00 0.00 3.06- 0.80+ =========================== Fragment 2 ===================== Total: 23.41 22.51 79.59 79.59 97.22 97.22 91.34 97.04 SumOFO: 0.00 0.91 0.00 0.00 0.00 0.00 0.61 0.06 SumUFO: 23.41 21.60 79.59 79.59 97.22 97.22 90.73 96.98 FO# OC ------------------------------------------------------- 4 1: 0.00 0.11- 0.00 0.00 0.00 0.00 0.01 0.01 7 1: 0.00 0.77- 0.00 0.00 0.00 0.00 0.60+ 0.06 10 0: 0.00 -0.07 0.00 0.00 0.00 0.00 -0.22+ -0.11- 13 0: 0.00 3.50+ 0.00 0.00 0.00 0.00 1.63+ 0.01 15 0: 0.00 0.61- 0.00 0.00 0.00 0.00 0.53+ 0.18- 18 0: 0.00 12.45+ 0.00 0.00 0.00 0.00 0.42+ 0.02 19 0: 0.24- 0.00 0.05 0.01 0.00 0.00 0.00 0.00 20 0: 1.61- 0.00 0.01 0.05 0.00 0.00 0.00 0.00 21 0: 1.28- 0.00 0.00 0.00 0.04 0.11+ 0.00 0.00 22 0: 0.02 0.00 0.00 0.00 0.11+ 0.04 0.00 0.00 23 0: 18.20- 0.00 4.13+ 75.34+ 0.00 0.00 0.00 0.00 24 0: 1.62+ 0.00 75.34+ 4.13- 0.00 0.00 0.00 0.00 25 0: 0.00 3.02+ 0.00 0.00 0.00 0.00 72.67+ 8.98- 26 0: 0.43+ 0.00 0.00 0.05 24.31+ 72.77+ 0.00 0.00 27 0: 0.01 0.00 0.05 0.00 72.77+ 24.31- 0.00 0.00 28 0: 0.00 0.65- 0.00 0.00 0.00 0.00 11.60+ 87.07+ 29 0: 0.00 0.86- 0.00 0.00 0.00 0.00 4.19- 0.08 30 0: 0.00 0.51- 0.00 0.00 0.00 0.00 -0.09 0.76- MO: 49 50 51 LU+37 LU+38 LU+39 E(eV): 106.0 120.0 129.9 =========================== Fragment 1 ===================== Total: 86.41 9.36 1.11 SumOFO: 0.00 0.00 -0.07 SumUFO: 86.41 9.36 1.18 FO# OC ------------------------------------------------------- 5 0: 0.00 -0.36+ 0.05 11 0: 0.03 0.36- 0.00 12 0: 0.05 0.33+ 0.15- 18 0: 0.07 0.14- 0.43+ 21 0: 86.23+ 8.79+ 0.58- =========================== Fragment 2 ===================== Total: 13.59 90.64 98.89 SumOFO: 0.00 0.12 0.39 SumUFO: 13.59 90.51 98.51 FO# OC ------------------------------------------------------- 7 1: 0.00 0.12+ 0.46+ 10 0: 0.06 0.17+ -0.11+ 13 0: 0.00 0.27+ 4.73+ 15 0: 0.02 0.28+ -0.13- 18 0: 0.02 0.54+ 0.90+ 25 0: 1.35+ 5.46+ 0.02 28 0: 0.01 0.00 0.67+ 29 0: 6.48- 62.53+ 24.27+ 30 0: 5.66+ 21.24- 68.14+ FO Contributions (%) to occupied and unoccupied MOs. The sixth column in the output below indicates the FO occupancies * 100% in the molecule. ------------------------------------------------------------ Fr Orb Initial E(eV) Symmetry FO Contribution (%) to # # Occupancy -->OMOs -->UMOs ------------------------------------------------------------ 1 1 1 -207.25 na 100.02 -0.02 1 2 1 -19.10 na 97.78 2.21 1 3 1 -13.23 na 96.31 3.69 1 4 1 -13.23 na 96.31 3.69 1 5 0 1.96 na 19.85 80.18 1 6 0 8.42 na 0.05 99.95 1 7 0 8.42 na 0.05 99.95 1 8 0 8.92 na 0.76 99.25 1 9 0 15.50 na -0.06 100.06 1 10 0 15.50 na -0.06 100.06 1 11 0 17.63 na 1.47 98.53 1 12 0 18.16 na -1.63 101.63 1 13 0 31.34 na -0.01 100.01 1 14 0 31.34 na -0.01 100.01 1 15 0 32.41 na 0.07 99.93 1 16 0 40.61 na 0.05 99.95 1 17 0 40.61 na 0.05 99.95 1 18 0 48.24 na 0.51 99.49 1 19 0 56.63 na 0.00 100.00 1 20 0 56.63 na 0.00 100.00 1 21 0 102.29 na 0.00 100.00 2 1 1 -562.60 na 100.00 0.00 2 2 1 -308.93 na 99.93 0.06 2 3 1 -41.73 na 100.70 -0.70 2 4 1 -21.72 na 100.25 -0.25 2 5 1 -17.46 na 100.02 -0.02 2 6 1 -17.46 na 100.02 -0.02 2 7 1 -14.83 na 79.54 20.45 2 8 0 4.64 na 4.07 95.93 2 9 0 4.64 na 4.07 95.93 2 10 0 11.15 na 0.57 99.43 2 11 0 19.96 na -0.46 100.46 2 12 0 19.96 na -0.46 100.46 2 13 0 20.68 na -0.05 100.05 2 14 0 27.13 na 0.01 99.99 2 15 0 30.73 na 0.19 99.81 2 16 0 32.83 na -0.03 100.03 2 17 0 32.83 na -0.03 100.03 2 18 0 44.01 na -0.01 100.01 2 19 0 47.42 na 0.00 100.00 2 20 0 47.42 na 0.00 100.00 2 21 0 50.68 na 0.06 99.94 2 22 0 50.68 na 0.06 99.94 2 23 0 61.87 na 0.00 100.00 2 24 0 61.87 na 0.00 100.00 2 25 0 76.71 na 0.05 99.95 2 26 0 80.97 na 0.00 100.00 2 27 0 80.97 na 0.00 100.00 2 28 0 92.25 na 0.00 100.00 2 29 0 112.08 na 0.00 100.00 2 30 0 117.25 na 0.01 99.99 THE OVERLAP MATRIX BETWEEN FRAGMENT MOLECULAR ORBITALS: Frag. 2 =================== Fragment 1 ==================== Fr.Orb: 1 2 3 4 5 6 7 8 Occup. 1 1 1 1 0 0 0 0 1:1| 0.000 0.001 0.000 0.000 -0.011 0.000 0.000 0.000 2:1| 0.000 0.020 0.000 0.000 -0.101 0.000 0.000 0.024 3:1| 0.002 0.044 0.000 0.000 -0.192 0.000 0.000 0.018 4:1| 0.013 0.092 0.000 0.000 -0.212 0.000 0.000 0.034 5:1| 0.000 0.000 0.061 -0.020 0.000 -0.048 0.140 0.000 6:1| 0.000 0.000 0.020 0.061 0.000 0.140 0.048 0.000 7:1| 0.067 0.351 0.000 0.000 -0.621 0.000 0.000 0.110 8:0| 0.000 0.000 0.237 -0.079 0.000 -0.108 0.312 0.000 9:0| 0.000 0.000 0.079 0.237 0.000 0.312 0.108 0.000 10:0| 0.155 0.420 0.000 0.000 -0.023 0.000 0.000 0.081 11:0| 0.000 0.000 0.072 0.217 0.000 0.201 0.069 0.000 12:0| 0.000 0.000 0.217 -0.072 0.000 -0.069 0.201 0.000 13:0| 0.126 0.431 0.000 0.000 -0.236 0.000 0.000 -0.076 14:0| -0.014 -0.037 0.000 0.000 -0.020 0.000 0.000 -0.019 15:0| -0.014 -0.038 0.000 0.000 -0.034 0.000 0.000 0.042 16:0| 0.000 0.000 -0.118 0.039 0.000 0.024 -0.070 0.000 17:0| 0.000 0.000 -0.039 -0.118 0.000 -0.070 -0.024 0.000 18:0| 0.092 0.196 0.000 0.000 0.095 0.000 0.000 0.044 19:0| 0.000 0.000 -0.003 -0.005 0.000 0.024 0.016 0.000 20:0| 0.000 0.000 -0.005 0.003 0.000 -0.016 0.024 0.000 21:0| 0.000 0.000 0.030 -0.010 0.000 -0.018 0.052 0.000 22:0| 0.000 0.000 0.010 0.030 0.000 0.052 0.018 0.000 23:0| 0.000 0.000 0.006 0.001 0.000 -0.002 -0.026 0.000 24:0| 0.000 0.000 -0.001 0.006 0.000 -0.026 0.002 0.000 25:0| 0.003 0.011 0.000 0.000 -0.067 0.000 0.000 0.051 26:0| 0.000 0.000 -0.012 0.004 0.000 -0.005 0.014 0.000 27:0| 0.000 0.000 -0.004 -0.012 0.000 0.014 0.005 0.000 28:0| 0.030 0.049 0.000 0.000 0.055 0.000 0.000 0.001 29:0| 0.050 0.109 0.000 0.000 0.051 0.000 0.000 0.035 30:0| 0.037 0.078 0.000 0.000 0.063 0.000 0.000 -0.062 Fr.Orb: 9 10 11 12 13 14 15 16 Occup. 0 0 0 0 0 0 0 0 1:1| 0.000 0.000 -0.010 0.012 0.000 0.000 0.004 0.000 2:1| 0.000 0.000 -0.030 0.098 0.000 0.000 0.034 0.000 3:1| 0.000 0.000 -0.124 0.214 0.000 0.000 0.065 0.000 4:1| 0.000 0.000 -0.028 0.161 0.000 0.000 0.030 0.000 5:1| 0.104 -0.029 0.000 0.000 0.013 0.038 0.000 -0.046 6:1| 0.029 0.104 0.000 0.000 -0.038 0.012 0.000 -0.017 7:1| 0.000 0.000 0.064 0.278 0.000 0.000 -0.027 0.000 8:0| 0.241 -0.068 0.000 0.000 0.002 0.007 0.000 -0.168 9:0| 0.068 0.241 0.000 0.000 -0.007 0.002 0.000 -0.061 10:0| 0.000 0.000 0.212 -0.325 0.000 0.000 -0.134 0.000 11:0| 0.058 0.204 0.000 0.000 -0.011 0.003 0.000 -0.024 12:0| 0.204 -0.058 0.000 0.000 0.003 0.011 0.000 -0.066 13:0| 0.000 0.000 -0.041 0.082 0.000 0.000 -0.049 0.000 14:0| 0.000 0.000 -0.046 0.066 0.000 0.000 0.018 0.000 15:0| 0.000 0.000 0.116 -0.114 0.000 0.000 -0.078 0.000 16:0| -0.073 0.021 0.000 0.000 0.009 0.027 0.000 0.046 17:0| -0.021 -0.073 0.000 0.000 -0.027 0.009 0.000 0.017 18:0| 0.000 0.000 -0.022 -0.126 0.000 0.000 0.008 0.000 19:0| 0.000 -0.001 0.000 0.000 -0.010 0.007 0.000 0.006 20:0| -0.001 0.000 0.000 0.000 0.007 0.010 0.000 0.009 21:0| -0.010 0.003 0.000 0.000 -0.016 -0.050 0.000 -0.120 22:0| -0.003 -0.010 0.000 0.000 0.050 -0.016 0.000 -0.044 23:0| 0.000 0.000 0.000 0.000 0.001 -0.010 0.000 -0.012 24:0| 0.000 0.000 0.000 0.000 0.010 0.001 0.000 0.001 25:0| 0.000 0.000 0.123 -0.134 0.000 0.000 -0.100 0.000 26:0| -0.049 0.014 0.000 0.000 -0.015 -0.047 0.000 -0.108 27:0| -0.014 -0.049 0.000 0.000 0.047 -0.015 0.000 -0.039 28:0| 0.000 0.000 -0.046 -0.006 0.000 0.000 0.031 0.000 29:0| 0.000 0.000 0.009 -0.087 0.000 0.000 -0.008 0.000 30:0| 0.000 0.000 -0.085 0.033 0.000 0.000 0.039 0.000 Fr.Orb: 17 18 19 20 21 Occup. 0 0 0 0 0 1:1| 0.000 -0.001 0.000 0.000 0.002 2:1| 0.000 0.020 0.000 0.000 0.029 3:1| 0.000 -0.006 0.000 0.000 0.049 4:1| 0.000 0.031 0.000 0.000 0.026 5:1| 0.017 0.000 0.003 -0.021 0.000 6:1| -0.046 0.000 -0.021 -0.003 0.000 7:1| 0.000 0.174 0.000 0.000 -0.015 8:0| 0.061 0.000 0.005 -0.033 0.000 9:0| -0.168 0.000 -0.033 -0.005 0.000 10:0| 0.000 -0.012 0.000 0.000 -0.083 11:0| -0.066 0.000 -0.036 -0.005 0.000 12:0| 0.024 0.000 0.005 -0.036 0.000 13:0| 0.000 -0.239 0.000 0.000 0.026 14:0| 0.000 -0.016 0.000 0.000 0.015 15:0| 0.000 0.178 0.000 0.000 -0.083 16:0| -0.017 0.000 -0.001 0.008 0.000 17:0| 0.046 0.000 0.008 0.001 0.000 18:0| 0.000 -0.113 0.000 0.000 0.021 19:0| 0.009 0.000 0.025 0.010 0.000 20:0| -0.006 0.000 -0.010 0.025 0.000 21:0| 0.044 0.000 -0.004 0.026 0.000 22:0| -0.120 0.000 0.026 0.004 0.000 23:0| -0.001 0.000 -0.008 -0.027 0.000 24:0| -0.012 0.000 -0.027 0.008 0.000 25:0| 0.000 0.203 0.000 0.000 -0.091 26:0| 0.039 0.000 -0.005 0.037 0.000 27:0| -0.108 0.000 0.037 0.005 0.000 28:0| 0.000 -0.099 0.000 0.000 0.033 29:0| 0.000 -0.029 0.000 0.000 0.002 30:0| 0.000 -0.191 0.000 0.000 0.060 THE LCFO-MO MATRIX: MO: 1 2 3 4 5 6 7 8 HO-10 HOMO-9 HOMO-8 HOMO-7 HOMO-6 HOMO-5 HOMO-4 HOMO-3 E(eV): -564.2 -311.3 -205.7 -43.29 -24.02 -21.64 -19.10 -19.10 =========================== Fragment 1 ===================== 1 1: 0.000 0.001 1.000 -0.010 -0.034 0.019 0.000 0.000 2 1: 0.000 0.004 0.001 -0.024 0.302 -0.462 0.000 0.000 3 1: 0.000 0.000 0.000 0.000 0.000 0.000 0.045 0.075 4 1: 0.000 0.000 0.000 0.000 0.000 0.000 0.075 -0.045 5 0: 0.000 -0.004 0.000 0.019 -0.073 0.094 0.000 0.000 6 0: 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.002 7 0: 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.003 8 0: 0.000 0.000 0.001 -0.001 0.015 -0.015 0.000 0.000 9 0: 0.000 0.000 0.000 0.000 0.000 0.000 -0.004 -0.007 10 0: 0.000 0.000 0.000 0.000 0.000 0.000 -0.007 0.004 11 0: 0.000 0.000 0.001 0.002 0.046 -0.038 0.000 0.000 12 0: 0.000 0.002 -0.001 -0.010 -0.043 0.023 0.000 0.000 13 0: 0.000 0.000 0.000 0.000 0.000 0.000 0.002 -0.001 14 0: 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 -0.002 15 0: 0.000 0.000 -0.001 0.002 -0.005 0.006 0.000 0.000 16 0: 0.000 0.000 0.000 0.000 0.000 0.000 -0.003 -0.004 17 0: 0.000 0.000 0.000 0.000 0.000 0.000 -0.004 0.003 18 0: 0.000 -0.001 0.001 0.003 0.016 -0.011 0.000 0.000 19 0: 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 20 0: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 21 0: 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 0.000 =========================== Fragment 2 ===================== 1 1: 1.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 2 1: 0.000 0.999 0.000 0.003 -0.009 0.016 0.000 0.000 3 1: 0.000 -0.001 0.001 1.007 -0.025 0.026 0.000 0.000 4 1: 0.000 -0.002 0.001 0.019 0.785 0.629 0.000 0.000 5 1: 0.000 0.000 0.000 0.000 0.000 0.000 0.216 0.966 6 1: 0.000 0.000 0.000 0.000 0.000 0.000 0.966 -0.216 7 1: 0.000 -0.004 0.001 0.030 0.353 -0.501 0.000 0.000 8 0: 0.000 0.000 0.000 0.000 0.000 0.000 0.005 0.024 9 0: 0.000 0.000 0.000 0.000 0.000 0.000 0.024 -0.005 10 0: 0.000 -0.002 -0.002 0.012 0.017 -0.010 0.000 0.000 11 0: 0.000 0.000 0.000 0.000 0.000 0.000 -0.013 0.003 12 0: 0.000 0.000 0.000 0.000 0.000 0.000 -0.003 -0.013 13 0: 0.000 -0.004 0.000 0.016 -0.026 0.054 0.000 0.000 14 0: 0.000 0.000 0.000 -0.001 -0.006 -0.004 0.000 0.000 15 0: 0.000 0.001 0.000 -0.006 0.016 -0.027 0.000 0.000 16 0: 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 -0.003 17 0: 0.000 0.000 0.000 0.000 0.000 0.000 -0.003 0.001 18 0: 0.000 0.000 0.000 0.003 -0.004 0.009 0.000 0.000 19 0: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 20 0: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 21 0: 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.003 22 0: 0.000 0.000 0.000 0.000 0.000 0.000 0.003 -0.001 23 0: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 24 0: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 25 0: 0.000 0.000 0.000 0.001 0.006 -0.006 0.000 0.000 26 0: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 27 0: 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.000 28 0: 0.000 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 29 0: 0.000 0.000 0.000 0.001 -0.001 0.000 0.000 0.000 30 0: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 MO: 9 10 11 12 13 14 15 16 HOMO-2 HOMO-1 HOMO LUMO LUMO+1 LUMO+2 LUMO+3 LUMO+4 E(eV): -15.10 -12.72 -12.72 3.160 3.160 7.542 8.215 9.421 =========================== Fragment 1 ===================== 1 1: -0.036 0.000 0.000 0.000 0.000 -0.276 0.051 0.000 2 1: -0.862 0.000 0.000 0.000 0.000 -1.123 -0.016 0.000 3 1: 0.000 0.968 -0.016 0.147 -0.299 0.000 0.000 0.040 4 1: 0.000 0.016 0.968 -0.299 -0.147 0.000 0.000 0.206 5 0: -0.238 0.000 0.000 0.000 0.000 1.644 0.773 0.000 6 0: 0.000 0.000 0.001 0.169 0.081 0.000 0.000 1.072 7 0: 0.000 0.001 0.000 -0.081 0.169 0.000 0.000 0.224 8 0: 0.047 0.000 0.000 0.000 0.000 0.491 -0.001 0.000 9 0: 0.000 0.013 -0.001 0.027 -0.050 0.000 0.000 0.007 10 0: 0.000 0.001 0.013 -0.050 -0.027 0.000 0.000 0.048 11 0: 0.075 0.000 0.000 0.000 0.000 0.178 0.062 0.000 12 0: -0.072 0.000 0.000 0.000 0.000 -0.454 0.153 0.000 13 0: 0.000 0.000 0.002 0.016 0.008 0.000 0.000 -0.017 14 0: 0.000 -0.002 0.000 0.008 -0.016 0.000 0.000 0.003 15 0: -0.013 0.000 0.000 0.000 0.000 0.064 -0.047 0.000 16 0: 0.000 -0.008 0.000 0.013 -0.028 0.000 0.000 0.003 17 0: 0.000 0.000 -0.008 -0.028 -0.013 0.000 0.000 0.013 18 0: 0.016 0.000 0.000 0.000 0.000 0.018 -0.011 0.000 19 0: 0.000 0.001 0.003 0.003 0.002 0.000 0.000 -0.001 20 0: 0.000 0.003 -0.001 -0.002 0.003 0.000 0.000 0.000 21 0: 0.001 0.000 0.000 0.000 0.000 0.007 0.003 0.000 =========================== Fragment 2 ===================== 1 1: 0.000 0.000 0.000 0.000 0.000 0.026 0.007 0.000 2 1: 0.002 0.000 0.000 0.000 0.000 0.224 0.067 0.000 3 1: 0.011 0.000 0.000 0.000 0.000 0.467 0.130 0.000 4 1: 0.031 0.000 0.000 0.000 0.000 0.508 0.166 0.000 5 1: 0.000 -0.148 0.052 0.012 -0.012 0.000 0.000 0.023 6 1: 0.000 -0.052 -0.148 -0.012 -0.012 0.000 0.000 -0.179 7 1: 0.598 0.000 0.000 0.000 0.000 1.475 0.604 0.000 8 0: 0.000 0.104 -0.037 -0.664 0.673 0.000 0.000 0.073 9 0: 0.000 0.037 0.104 0.673 0.664 0.000 0.000 -0.572 10 0: -0.003 0.000 0.000 0.000 0.000 0.664 -0.720 0.000 11 0: 0.000 -0.007 -0.021 -0.046 -0.045 0.000 0.000 -0.131 12 0: 0.000 -0.021 0.007 0.045 -0.046 0.000 0.000 0.017 13 0: -0.029 0.000 0.000 0.000 0.000 0.506 0.120 0.000 14 0: 0.001 0.000 0.000 0.000 0.000 0.001 0.010 0.000 15 0: 0.011 0.000 0.000 0.000 0.000 -0.071 -0.070 0.000 16 0: 0.000 0.003 -0.001 -0.010 0.010 0.000 0.000 -0.001 17 0: 0.000 0.001 0.003 0.010 0.010 0.000 0.000 0.010 18 0: -0.004 0.000 0.000 0.000 0.000 0.039 0.014 0.000 19 0: 0.000 -0.001 -0.002 0.001 0.002 0.000 0.000 0.014 20 0: 0.000 -0.002 0.001 -0.002 0.001 0.000 0.000 -0.006 21 0: 0.000 0.012 -0.004 -0.008 0.008 0.000 0.000 -0.002 22 0: 0.000 0.004 0.012 0.008 0.008 0.000 0.000 0.014 23 0: 0.000 0.001 0.000 0.000 -0.001 0.000 0.000 -0.002 24 0: 0.000 0.000 0.001 -0.001 0.000 0.000 0.000 -0.008 25 0: 0.004 0.000 0.000 0.000 0.000 0.023 -0.006 0.000 26 0: 0.000 0.004 -0.001 -0.004 0.004 0.000 0.000 0.000 27 0: 0.000 0.001 0.004 0.004 0.004 0.000 0.000 0.001 28 0: -0.001 0.000 0.000 0.000 0.000 -0.014 -0.003 0.000 29 0: 0.000 0.000 0.000 0.000 0.000 -0.001 -0.002 0.000 30 0: -0.001 0.000 0.000 0.000 0.000 -0.036 -0.010 0.000 MO: 17 18 19 20 21 22 23 24 LUMO+5 LUMO+6 LUMO+7 LUMO+8 LUMO+9 LU+10 LU+11 LU+12 E(eV): 9.421 10.71 16.37 16.37 19.78 19.78 19.93 23.69 =========================== Fragment 1 ===================== 1 1: 0.000 0.335 0.000 0.000 0.000 0.000 0.145 -0.082 2 1: 0.000 1.383 0.000 0.000 0.000 0.000 0.537 -0.181 3 1: 0.206 0.000 0.006 0.000 -0.243 -0.177 0.000 0.000 4 1: -0.040 0.000 0.000 0.006 -0.177 0.243 0.000 0.000 5 0: 0.000 -1.772 0.000 0.000 0.000 0.000 -0.520 -0.265 6 0: -0.224 0.000 -0.005 0.094 -0.124 0.174 0.000 0.000 7 0: 1.072 0.000 0.094 0.005 -0.174 -0.124 0.000 0.000 8 0: 0.000 0.927 0.000 0.000 0.000 0.000 0.177 0.120 9 0: 0.048 0.000 0.977 0.000 -0.369 -0.296 0.000 0.000 10 0: -0.007 0.000 0.000 0.977 -0.296 0.369 0.000 0.000 11 0: 0.000 -0.312 0.000 0.000 0.000 0.000 0.850 0.164 12 0: 0.000 0.543 0.000 0.000 0.000 0.000 -0.036 0.810 13 0: 0.003 0.000 0.000 -0.005 -0.011 0.015 0.000 0.000 14 0: 0.017 0.000 0.005 0.000 0.015 0.011 0.000 0.000 15 0: 0.000 -0.060 0.000 0.000 0.000 0.000 -0.051 0.076 16 0: 0.013 0.000 0.035 0.003 -0.011 -0.008 0.000 0.000 17 0: -0.003 0.000 -0.003 0.035 -0.008 0.011 0.000 0.000 18 0: 0.000 -0.017 0.000 0.000 0.000 0.000 -0.061 -0.100 19 0: 0.000 0.000 -0.001 -0.004 -0.002 0.002 0.000 0.000 20 0: -0.001 0.000 -0.004 0.001 -0.002 -0.002 0.000 0.000 21 0: 0.000 -0.011 0.000 0.000 0.000 0.000 0.005 -0.008 =========================== Fragment 2 ===================== 1 1: 0.000 -0.031 0.000 0.000 0.000 0.000 0.003 -0.011 2 1: 0.000 -0.289 0.000 0.000 0.000 0.000 -0.036 -0.101 3 1: 0.000 -0.565 0.000 0.000 0.000 0.000 -0.010 -0.205 4 1: 0.000 -0.631 0.000 0.000 0.000 0.000 -0.151 -0.158 5 1: -0.179 0.000 -0.102 0.029 0.063 0.088 0.000 0.000 6 1: -0.023 0.000 -0.029 -0.102 0.088 -0.063 0.000 0.000 7 1: 0.000 -1.848 0.000 0.000 0.000 0.000 -0.674 -0.283 8 0: -0.572 0.000 -0.188 0.053 0.167 0.234 0.000 0.000 9 0: -0.073 0.000 -0.053 -0.188 0.234 -0.167 0.000 0.000 10 0: 0.000 -0.708 0.000 0.000 0.000 0.000 -0.581 0.480 11 0: -0.017 0.000 0.049 0.174 0.880 -0.628 0.000 0.000 12 0: -0.131 0.000 0.174 -0.049 0.628 0.880 0.000 0.000 13 0: 0.000 -0.728 0.000 0.000 0.000 0.000 -0.005 0.323 14 0: 0.000 -0.015 0.000 0.000 0.000 0.000 -0.046 0.337 15 0: 0.000 0.137 0.000 0.000 0.000 0.000 0.359 -0.234 16 0: 0.010 0.000 0.009 -0.002 0.025 0.035 0.000 0.000 17 0: 0.001 0.000 0.002 0.009 0.035 -0.025 0.000 0.000 18 0: 0.000 -0.025 0.000 0.000 0.000 0.000 -0.035 -0.103 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0.000 18 0: 0.000 0.975 0.000 0.000 0.000 0.000 -0.353 0.296 19 0: -0.014 0.000 0.462 0.020 -0.069 0.054 0.000 0.000 20 0: 0.873 0.000 -0.020 0.462 -0.054 -0.069 0.000 0.000 21 0: 0.000 -0.014 0.000 0.000 0.000 0.000 -0.131 0.060 =========================== Fragment 2 ===================== 1 1: 0.000 -0.007 0.000 0.000 0.000 0.000 0.015 -0.010 2 1: 0.000 -0.085 0.000 0.000 0.000 0.000 0.181 -0.113 3 1: 0.000 -0.127 0.000 0.000 0.000 0.000 0.316 -0.196 4 1: 0.000 -0.155 0.000 0.000 0.000 0.000 0.439 -0.260 5 1: 0.026 0.000 -0.002 0.013 0.003 0.005 0.000 0.000 6 1: 0.003 0.000 0.013 0.002 0.005 -0.003 0.000 0.000 7 1: 0.000 -0.466 0.000 0.000 0.000 0.000 1.432 -0.827 8 0: 0.044 0.000 -0.006 0.031 0.018 0.032 0.000 0.000 9 0: 0.006 0.000 0.031 0.006 0.032 -0.018 0.000 0.000 10 0: 0.000 0.144 0.000 0.000 0.000 0.000 0.578 -0.239 11 0: 0.006 0.000 0.027 0.005 0.008 -0.005 0.000 0.000 12 0: 0.049 0.000 -0.005 0.027 0.005 0.008 0.000 0.000 13 0: 0.000 0.297 0.000 0.000 0.000 0.000 0.796 -0.373 14 0: 0.000 -0.035 0.000 0.000 0.000 0.000 -0.032 0.004 15 0: 0.000 -0.192 0.000 0.000 0.000 0.000 0.123 -0.084 16 0: -0.012 0.000 0.002 -0.012 -0.008 -0.015 0.000 0.000 17 0: -0.002 0.000 -0.012 -0.002 -0.015 0.008 0.000 0.000 18 0: 0.000 0.472 0.000 0.000 0.000 0.000 0.105 0.026 19 0: -0.053 0.000 -0.029 -0.013 0.000 0.000 0.000 0.000 20 0: -0.138 0.000 0.013 -0.029 0.000 0.000 0.000 0.000 21 0: -0.125 0.000 0.001 -0.007 0.031 0.053 0.000 0.000 22 0: -0.016 0.000 -0.007 -0.001 0.053 -0.031 0.000 0.000 23 0: -0.415 0.000 0.205 0.875 0.000 0.000 0.000 0.000 24 0: 0.124 0.000 0.875 -0.205 0.000 0.000 0.000 0.000 25 0: 0.000 0.105 0.000 0.000 0.000 0.000 0.956 -0.368 26 0: 0.051 0.000 -0.003 0.018 0.502 0.869 0.000 0.000 27 0: 0.006 0.000 0.018 0.003 0.869 -0.502 0.000 0.000 28 0: 0.000 -0.040 0.000 0.000 0.000 0.000 0.313 0.960 29 0: 0.000 -0.059 0.000 0.000 0.000 0.000 -0.179 0.026 30 0: 0.000 -0.022 0.000 0.000 0.000 0.000 -0.014 -0.057 MO: 49 50 51 LU+37 LU+38 LU+39 E(eV): 106.0 120.0 129.9 =========================== Fragment 1 ===================== 1 1: -0.019 -0.200 -0.384 2 1: -0.056 -0.681 -1.332 3 1: 0.000 0.000 0.000 4 1: 0.000 0.000 0.000 5 0: 0.022 0.542 1.079 6 0: 0.000 0.000 0.000 7 0: 0.000 0.000 0.000 8 0: -0.009 -0.180 -0.097 9 0: 0.000 0.000 0.000 10 0: 0.000 0.000 0.000 11 0: -0.070 -0.238 0.003 12 0: 0.083 0.108 -0.381 13 0: 0.000 0.000 0.000 14 0: 0.000 0.000 0.000 15 0: 0.053 0.165 0.065 16 0: 0.000 0.000 0.000 17 0: 0.000 0.000 0.000 18 0: -0.051 -0.181 0.274 19 0: 0.000 0.000 0.000 20 0: 0.000 0.000 0.000 21 0: 0.946 0.352 -0.116 =========================== Fragment 2 ===================== 1 1: -0.004 0.001 0.018 2 1: -0.035 0.043 0.171 3 1: -0.069 0.055 0.351 4 1: -0.029 0.155 0.413 5 1: 0.000 0.000 0.000 6 1: 0.000 0.000 0.000 7 1: 0.042 0.636 1.235 8 0: 0.000 0.000 0.000 9 0: 0.000 0.000 0.000 10 0: 0.158 0.482 0.528 11 0: 0.000 0.000 0.000 12 0: 0.000 0.000 0.000 13 0: -0.015 0.377 1.019 14 0: -0.025 -0.054 -0.008 15 0: 0.110 0.133 -0.100 16 0: 0.000 0.000 0.000 17 0: 0.000 0.000 0.000 18 0: 0.012 0.129 0.224 19 0: 0.000 0.000 0.000 20 0: 0.000 0.000 0.000 21 0: 0.000 0.000 0.000 22 0: 0.000 0.000 0.000 23 0: 0.000 0.000 0.000 24 0: 0.000 0.000 0.000 25 0: 0.193 0.342 0.008 26 0: 0.000 0.000 0.000 27 0: 0.000 0.000 0.000 28 0: -0.040 -0.036 0.107 29 0: -0.249 0.826 0.539 30 0: 0.204 -0.497 0.885 Alpha-spin MO compositions in terms of fragment orbitals, charge donation (CT) and electronic polarization (PL) terms: [see J. Am. Chem. Soc. 2006, 128 (1), 278-290 for details]. ============================================================== Fragment 1 2 ============================================================== FO contributions (%) to all occupied MOs OFOs: 390.4 680.5 UFOs: 21.1 8.0 Sum%: 411.5 688.5 -------------------------------------------------------------- FO contributions (%) to all unoccupied MOs OFOs: 9.6 19.5 UFOs: 1679.0 2292.0 Sum%: 1688.5 2311.5 ============================================================== PL(1) - PL(2): 1.5 CT(2->1) - CT(1->2): 11.5; net charge donation of 0.230 electrons